3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline

C16H24N2O — CID 1273198

IUPAC3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline
SMILESNc1cccc(OC[C@@H]2CCCN3CCCC[C@@H]23)c1
InChIInChI=1S/C16H24N2O/c17-14-6-3-7-15(11-14)19-12-13-5-4-10-18-9-2-1-8-16(13)18/h3,6-7,11,13,16H,1-2,4-5,8-10,12,17H2/t13-,16-/m0/s1
InChIKeyHDXSSQBGRXLIOW-BBRMVZONSA-N
MW260.38 g/mol
LogP2.91
Rot. Bonds3

About 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline

3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline (PubChem CID 1273198) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline
PubChem CID1273198
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline
SMILESNc1cccc(OC[C@@H]2CCCN3CCCC[C@@H]23)c1
InChIInChI=1S/C16H24N2O/c17-14-6-3-7-15(11-14)19-12-13-5-4-10-18-9-2-1-8-16(13)18/h3,6-7,11,13,16H,1-2,4-5,8-10,12,17H2/t13-,16-/m0/s1
InChIKeyHDXSSQBGRXLIOW-BBRMVZONSA-N
XLogP2.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline
CID 7661953
3-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]pyridin-2-amine
CID 56899477
4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2-hydroxybenzaldehyde
CID 11917394
3-[[(1S,2S)-2-methylcyclobutyl]methoxy]aniline
CID 124855379
3-[[(1S,2S)-2-methylcyclopropyl]methoxy]aniline
CID 97034249
(E)-1-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 175887451
3-(piperidin-4-ylmethoxy)aniline
CID 89233329
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
CID 3956976
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-aminophenoxy)ethanone
CID 61109614
3-(cyclopropylmethoxymethoxy)aniline
CID 106928946
[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline?
The IUPAC name of 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline (CID 1273198) is 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline.
What is the SMILES notation for 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline?
The canonical SMILES for 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline is Nc1cccc(OC[C@@H]2CCCN3CCCC[C@@H]23)c1.
What is the InChIKey of 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline?
The InChIKey is HDXSSQBGRXLIOW-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24N2O/c17-14-6-3-7-15(11-14)19-12-13-5-4-10-18-9-2-1-8-16(13)18/h3,6-7,11,13,16H,1-2,4-5,8-10,12,17H2/t13-,16-/m0/s1.
What are the key properties of 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline?
3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline has a molecular weight of 260.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]aniline is sourced from PubChem (CID 1273198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).